(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone

C21H28FN3O3 — CID 135108537

IUPAC(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
SMILESCCC1(CC)CCN(C(=O)c2c(N(C)C)noc2-c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C21H28FN3O3/c1-6-21(7-2)10-11-25(13-21)20(26)17-18(28-23-19(17)24(3)4)14-8-9-15(22)16(12-14)27-5/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyQQDKULAILTZFMU-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.21
Rot. Bonds6

About (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone

(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone (PubChem CID 135108537) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
PubChem CID135108537
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
SMILESCCC1(CC)CCN(C(=O)c2c(N(C)C)noc2-c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C21H28FN3O3/c1-6-21(7-2)10-11-25(13-21)20(26)17-18(28-23-19(17)24(3)4)14-8-9-15(22)16(12-14)27-5/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyQQDKULAILTZFMU-UHFFFAOYSA-N
XLogP4.21
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(3-ethyl-3-methylpiperidin-1-yl)methanone
CID 135109651
4-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carbonyl]-1-propylpiperazin-2-one
CID 135106296
2,7-diazaspiro[4.5]decan-7-yl-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone;hydrochloride
CID 154916045
[2-(aminomethyl)morpholin-4-yl]-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone
CID 135119760
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
5-(4-fluoro-3-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 135088984
3-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135093405
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(3-methoxybutyl)-1,2-oxazole-4-carboxamide
CID 135107775
3-(dimethylamino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135116547
3-(dimethylamino)-N-[3-(dimethylamino)-3-oxopropyl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135090287
5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135115467
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
CID 135117414

Frequently Asked Questions

What is the IUPAC name of (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone?
The IUPAC name of (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone (CID 135108537) is (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone?
The canonical SMILES for (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone is CCC1(CC)CCN(C(=O)c2c(N(C)C)noc2-c2ccc(F)c(OC)c2)C1.
What is the InChIKey of (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone?
The InChIKey is QQDKULAILTZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-6-21(7-2)10-11-25(13-21)20(26)17-18(28-23-19(17)24(3)4)14-8-9-15(22)16(12-14)27-5/h8-9,12H,6-7,10-11,13H2,1-5H3.
What are the key properties of (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone?
(3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 389.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-diethylpyrrolidin-1-yl)-[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 135108537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).